A First – Principles Studies NdP
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Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Universty
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
We have studied the structural, elastic, electronic, thermodynamics and vibrational properties of NdP based on the the plane-wave pseudopotential approach to the density-functional theory within the GGA apraximation implemented in VASP (Viena Ab-initio Simulation Package). Specifically, lattice constant, bulk modulus, pressure derivative of bulk modulus (B’), phase transition pressure (Pt ) from NaCl (B1) structure to CsCl (B2) structure, second-order elastic constants(Cij ) and related quantities, cohesive energy, Debye temperature (?D ), melting temperature (Tm ), band structures, and phonon dispersion curves are calculated and compared with the available experimental and other theoretical data. The most of our results presented here are obtained for the first time for NdP.
Açıklama
Anahtar Kelimeler
Principles Studies NdP
Kaynak
WoS Q Değeri
Scopus Q Değeri
Cilt
16
